CID 560597

3-(isobutylthio)propanoic acid

Structural Information

Molecular Formula

C₇H₁₄O₂S

SMILES

CC(C)CSCCC(=O)O

InChI

InChI=1S/C7H14O2S/c1-6(2)5-10-4-3-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

InChIKey

MXMBQSVJABXGDK-UHFFFAOYSA-N

Compound name

3-(2-methylpropylsulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 162.07146 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	163.07874	136.5
[M+Na]+	185.06068	144.9
[M+NH4]+	180.10528	143.9
[M+K]+	201.03462	138.7
[M-H]-	161.06418	135.0
[M+Na-2H]-	183.04613	138.0
[M]+	162.07091	137.4
[M]-	162.07201	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe